NPASS drugs

Drug Information

Drug ID:	NPD6470
Drug Name:	Acalabrutinib
Molecular Formula:	C26H23N7O2
Canonical SMILES:	CC#CC(=O)N1CCC[C@H]1c1nc(c2n1ccnc2N)c1ccc(cc1)C(=O)Nc1ccccn1
Standard InCHI:	InChI=1S/C26H23N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h3-4,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/t19-/m0/s1
Standard InCHIKey:	WDENQIQQYWYTPO-IBGZPJMESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6470

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	557
0.1-0.2	6030
0.2-0.3	15365
0.3-0.4	5348
0.4-0.5	1406
0.5-0.6	1516
0.6-0.7	613
0.7-0.8	54
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8038	NPC116555
Intermediate Similarity	0.7991	NPC267811
Intermediate Similarity	0.7678	NPC317701
Intermediate Similarity	0.7626	NPC317054
Intermediate Similarity	0.7549	NPC141612
Intermediate Similarity	0.7549	NPC17273
Intermediate Similarity	0.7549	NPC135601
Intermediate Similarity	0.7533	NPC267078
Intermediate Similarity	0.7533	NPC935
Intermediate Similarity	0.75	NPC474357
Intermediate Similarity	0.7489	NPC470323
Intermediate Similarity	0.7475	NPC16659
Intermediate Similarity	0.7426	NPC265710
Intermediate Similarity	0.7333	NPC326422
Intermediate Similarity	0.733	NPC308931
Intermediate Similarity	0.733	NPC99939
Intermediate Similarity	0.7301	NPC476817
Intermediate Similarity	0.7291	NPC473380
Intermediate Similarity	0.7291	NPC240088
Intermediate Similarity	0.7286	NPC56233
Intermediate Similarity	0.7282	NPC21429
Intermediate Similarity	0.7273	NPC478182
Intermediate Similarity	0.724	NPC6865
Intermediate Similarity	0.724	NPC153980
Intermediate Similarity	0.7233	NPC470205
Intermediate Similarity	0.722	NPC40530
Intermediate Similarity	0.722	NPC314281
Intermediate Similarity	0.7207	NPC282247
Intermediate Similarity	0.7195	NPC72956
Intermediate Similarity	0.7195	NPC54981
Intermediate Similarity	0.7186	NPC478184
Intermediate Similarity	0.7156	NPC476460
Intermediate Similarity	0.7143	NPC69843
Intermediate Similarity	0.7143	NPC147983
Intermediate Similarity	0.7143	NPC161861
Intermediate Similarity	0.7143	NPC177996
Intermediate Similarity	0.7121	NPC293487
Intermediate Similarity	0.7109	NPC324091
Intermediate Similarity	0.7101	NPC191415
Intermediate Similarity	0.7085	NPC471194
Intermediate Similarity	0.7085	NPC471193
Intermediate Similarity	0.7073	NPC280852
Intermediate Similarity	0.7069	NPC116622
Intermediate Similarity	0.7067	NPC471192
Intermediate Similarity	0.7067	NPC470731
Intermediate Similarity	0.7059	NPC71238
Intermediate Similarity	0.7056	NPC476219
Intermediate Similarity	0.7031	NPC327095
Intermediate Similarity	0.7031	NPC312942
Intermediate Similarity	0.703	NPC478183
Intermediate Similarity	0.7018	NPC469308
Intermediate Similarity	0.7015	NPC317105
Intermediate Similarity	0.7014	NPC243850
Intermediate Similarity	0.7	NPC133003
Intermediate Similarity	0.7	NPC40455
Remote Similarity	0.6992	NPC63109
Remote Similarity	0.6986	NPC270834
Remote Similarity	0.6986	NPC102755
Remote Similarity	0.697	NPC19170
Remote Similarity	0.6965	NPC478185
Remote Similarity	0.6965	NPC470203
Remote Similarity	0.6963	NPC216550
Remote Similarity	0.6961	NPC32534
Remote Similarity	0.6959	NPC474389
Remote Similarity	0.6954	NPC472260
Remote Similarity	0.6952	NPC467063
Remote Similarity	0.6952	NPC477003
Remote Similarity	0.6944	NPC128244
Remote Similarity	0.6933	NPC470702
Remote Similarity	0.6933	NPC473218
Remote Similarity	0.6923	NPC473376
Remote Similarity	0.6919	NPC476341
Remote Similarity	0.6916	NPC470732
Remote Similarity	0.6915	NPC470204
Remote Similarity	0.6912	NPC167710
Remote Similarity	0.691	NPC476491
Remote Similarity	0.6903	NPC470703
Remote Similarity	0.6884	NPC272458
Remote Similarity	0.6881	NPC474916
Remote Similarity	0.688	NPC297862
Remote Similarity	0.6878	NPC91895
Remote Similarity	0.6875	NPC157583
Remote Similarity	0.6875	NPC284775
Remote Similarity	0.6863	NPC114637
Remote Similarity	0.686	NPC469529
Remote Similarity	0.6854	NPC17059
Remote Similarity	0.6852	NPC304203
Remote Similarity	0.6852	NPC474180
Remote Similarity	0.6852	NPC188821
Remote Similarity	0.6849	NPC220797
Remote Similarity	0.6849	NPC474318
Remote Similarity	0.6849	NPC153123
Remote Similarity	0.6849	NPC475914
Remote Similarity	0.6849	NPC268744
Remote Similarity	0.6849	NPC201266
Remote Similarity	0.6842	NPC11126
Remote Similarity	0.6842	NPC12649
Remote Similarity	0.6837	NPC210123
Remote Similarity	0.6827	NPC74619
Remote Similarity	0.6818	NPC13456
Remote Similarity	0.6818	NPC269203
Remote Similarity	0.6818	NPC77241
Remote Similarity	0.6818	NPC166209
Remote Similarity	0.681	NPC24864
Remote Similarity	0.681	NPC73994
Remote Similarity	0.681	NPC88110
Remote Similarity	0.6809	NPC156003
Remote Similarity	0.6808	NPC476527
Remote Similarity	0.68	NPC476297
Remote Similarity	0.6794	NPC237188
Remote Similarity	0.6792	NPC228835
Remote Similarity	0.6781	NPC130570
Remote Similarity	0.6777	NPC295452
Remote Similarity	0.6777	NPC171393
Remote Similarity	0.6749	NPC122141
Remote Similarity	0.6746	NPC151635
Remote Similarity	0.6744	NPC103119
Remote Similarity	0.6742	NPC121327
Remote Similarity	0.6741	NPC471191
Remote Similarity	0.6741	NPC472064
Remote Similarity	0.6738	NPC253987
Remote Similarity	0.6734	NPC40070
Remote Similarity	0.6729	NPC94752
Remote Similarity	0.6727	NPC34837
Remote Similarity	0.6716	NPC194881
Remote Similarity	0.6716	NPC225018
Remote Similarity	0.6713	NPC231536
Remote Similarity	0.6712	NPC102592
Remote Similarity	0.6712	NPC79356
Remote Similarity	0.6711	NPC471603
Remote Similarity	0.6709	NPC470730
Remote Similarity	0.6709	NPC477175
Remote Similarity	0.6697	NPC81535
Remote Similarity	0.6697	NPC237414
Remote Similarity	0.6683	NPC271797
Remote Similarity	0.6683	NPC21174
Remote Similarity	0.6682	NPC143977
Remote Similarity	0.6681	NPC475859
Remote Similarity	0.6681	NPC54744
Remote Similarity	0.6681	NPC475969
Remote Similarity	0.6667	NPC325903
Remote Similarity	0.6667	NPC238945
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.6667	NPC255909
Remote Similarity	0.6667	NPC478186
Remote Similarity	0.6653	NPC165743
Remote Similarity	0.6652	NPC272174
Remote Similarity	0.6651	NPC471386
Remote Similarity	0.6651	NPC252572
Remote Similarity	0.6641	NPC77101
Remote Similarity	0.6638	NPC473310
Remote Similarity	0.6635	NPC471943
Remote Similarity	0.6635	NPC83774
Remote Similarity	0.6634	NPC120070
Remote Similarity	0.6633	NPC179787
Remote Similarity	0.6633	NPC201380
Remote Similarity	0.6624	NPC474896
Remote Similarity	0.6619	NPC471579
Remote Similarity	0.6617	NPC470233
Remote Similarity	0.6609	NPC221100
Remote Similarity	0.6609	NPC234078
Remote Similarity	0.6607	NPC472069
Remote Similarity	0.6607	NPC472063
Remote Similarity	0.6607	NPC472062
Remote Similarity	0.6606	NPC227582
Remote Similarity	0.6606	NPC174281
Remote Similarity	0.6606	NPC475286
Remote Similarity	0.66	NPC321911
Remote Similarity	0.6598	NPC65408
Remote Similarity	0.6596	NPC31097
Remote Similarity	0.6594	NPC320968
Remote Similarity	0.6593	NPC472065
Remote Similarity	0.659	NPC472289
Remote Similarity	0.659	NPC321708
Remote Similarity	0.659	NPC473666
Remote Similarity	0.6583	NPC63545
Remote Similarity	0.6574	NPC62749
Remote Similarity	0.6573	NPC91179
Remote Similarity	0.6573	NPC61011
Remote Similarity	0.6569	NPC472832
Remote Similarity	0.6569	NPC18308
Remote Similarity	0.6569	NPC477176
Remote Similarity	0.6569	NPC470729
Remote Similarity	0.6568	NPC229893
Remote Similarity	0.6564	NPC54420
Remote Similarity	0.6558	NPC108011
Remote Similarity	0.6557	NPC64436
Remote Similarity	0.6555	NPC107160
Remote Similarity	0.655	NPC114209
Remote Similarity	0.655	NPC469811
Remote Similarity	0.6549	NPC88115
Remote Similarity	0.6547	NPC74413
Remote Similarity	0.6547	NPC477004
Remote Similarity	0.6547	NPC136957
Remote Similarity	0.6547	NPC19696
Remote Similarity	0.6547	NPC284338
Remote Similarity	0.6542	NPC477177
Remote Similarity	0.6542	NPC474877
Remote Similarity	0.6542	NPC307191
Remote Similarity	0.6533	NPC470440

Drug Structure

NPD6470 OpenBabel08211710072D 38 42 0 0 1 0 0 0 0 0999 V2000 -4.1852 -2.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6989 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9557 -0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 -1.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 0.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 3.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 3 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 28 2 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 1 0 0 0 19 32 1 0 0 0 0 20 28 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 21 34 2 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 31 2 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 26 35 2 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 30 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	465.19
ALogP	-1.3887
MLogP	3.33
XLogP	3.584
HDA	9
HBD	2
Rotatable Bonds	7
TPSA	118.51
RO5 Violation	0